(X = C, Si, Ge, Sn, Pb) electronic band structures

Electronic properties for a set of CdXO 3 (X = C, Si, Ge, Sn, Pb) crystals were investigated using the density functional theory (DFT) formalism considering both the local density and generalized gradient approximations, LDA and GGA, respectively. Hexagonal CdCO 3 and triclinic CdSiO 3 have indirect main energy band gaps while orthorhombic CdGeO 3 and CdSnO 3 exhibit direct interband transitions. Orthorhombic CdPbO 3 has a very small indirect band gap. The Kohn–Sham minimum electronic band gap oscillates as a function of the X ns level, changing from 2.94 eV (hexagonal CdCO 3 ,LDA ) to 0.012 eV (orthorhombic CdPbO 3 , LDA ).